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ENAMINE-ZINC04947648

 MMsINC code: MMs01568504
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S(CCOc1ccc(cc1)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H19N3O2S/c1-12-4-6-14(7-5-12)22-10-11-23-17-19-18-16(20(17)3)15-8-9-21-13(15)2/h4-9H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -6.41687  SlogP: 4.22224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159753  Sterimol/B1: 3.13651  Sterimol/B2: 3.24685  Sterimol/B3: 4.0239
  Sterimol/B4: 4.77732  Sterimol/L: 20.5926 
 
 Surface and Volume Properties
  Accessible surface: 614.454  Positive charged surface: 364.623  Negative charged surface: 249.831  Volume: 319
  Hydrophobic surface: 526.115  Hydrophilic surface: 88.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.